6-fluoro-N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 737089
• 分子式: C19H16FN3O2S2
• 平均质量: 401.4776432
• 单一同位素质量: 401.06679699
• SMILES: C1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1csc(n1)c1cccs1)C)F
• InChI: InChI=1S/C19H16FN3O2S2/c1-23(9-12-10-27-18(21-12)16-3-2-6-26-16)19(25)14-8-17(24)22-15-5-4-11(20)7-13(14)15/h2-7,10,14H,8-9H2,1H3,(H,22,24)
• InChIKey: APQXNANTUUFIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7891047
• LogD (pH = 7.4): 2.7891304
• Log P: 2.789131
• 摩尔折射率: 113.5481 cm^3
• 极化性: 39.105686 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.48
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4